data_D2B # _chem_comp.id D2B _chem_comp.name "5-[(1Z)-2-(2-methoxyphenyl)-3-methylbut-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H20 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-07-19 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 324.377 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D2B _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3NXO _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal D2B N1 N1 N 0 1 Y N N 18.399 7.485 2.733 -4.208 0.907 0.338 N1 D2B 1 D2B C2 C2 C 0 1 Y N N 17.891 6.863 3.791 -4.586 -0.321 0.005 C2 D2B 2 D2B N3 N3 N 0 1 Y N N 16.868 5.939 3.738 -3.738 -1.225 -0.455 N3 D2B 3 D2B C4 C4 C 0 1 Y N N 16.283 5.794 2.559 -2.448 -0.933 -0.605 C4 D2B 4 D2B C5 C5 C 0 1 Y N N 16.778 6.302 1.374 -2.009 0.354 -0.264 C5 D2B 5 D2B C6 C6 C 0 1 Y N N 17.891 7.178 1.508 -2.938 1.283 0.220 C6 D2B 6 D2B CAB CAB C 0 1 N N N 14.245 2.162 -2.810 1.579 -1.253 3.120 CAB D2B 7 D2B CAC CAC C 0 1 N N N 15.278 5.566 -4.442 3.497 2.335 1.020 CAC D2B 8 D2B NAD NAD N 0 1 N N N 18.382 7.135 5.000 -5.919 -0.668 0.146 NAD D2B 9 D2B NAE NAE N 0 1 N N N 18.464 7.849 0.494 -2.544 2.563 0.567 NAE D2B 10 D2B CAF CAF C 0 1 N N N 15.930 6.252 -0.991 0.370 1.490 -0.342 CAF D2B 11 D2B CAG CAG C 0 1 Y N N 10.946 4.734 -1.695 3.187 -2.709 -0.342 CAG D2B 12 D2B CAH CAH C 0 1 Y N N 11.168 6.116 -1.629 3.246 -1.938 -1.490 CAH D2B 13 D2B CAI CAI C 0 1 Y N N 12.010 3.841 -1.847 2.638 -2.194 0.818 CAI D2B 14 D2B CAJ CAJ C 0 1 Y N N 12.481 6.595 -1.669 2.761 -0.647 -1.487 CAJ D2B 15 D2B CAK CAK C 0 1 Y N N 14.938 5.085 0.969 -0.264 -0.874 -1.002 CAK D2B 16 D2B CAL CAL C 0 1 N N N 15.710 7.953 -3.520 3.572 2.387 -1.477 CAL D2B 17 D2B OAO OAO O 0 1 N N N 14.418 3.460 -2.081 1.603 -0.396 1.977 OAO D2B 18 D2B OAP OAP O 0 1 Y N N 15.227 4.944 2.366 -1.380 -1.625 -1.038 OAP D2B 19 D2B CAQ CAQ C 0 1 N N N 14.855 6.212 -1.916 1.695 1.266 -0.307 CAQ D2B 20 D2B CAS CAS C 0 1 Y N N 15.831 5.914 0.383 -0.562 0.367 -0.536 CAS D2B 21 D2B CAU CAU C 0 1 Y N N 13.340 4.324 -1.930 2.142 -0.902 0.838 CAU D2B 22 D2B CAV CAV C 0 1 Y N N 13.561 5.709 -1.771 2.209 -0.114 -0.320 CAV D2B 23 D2B CAY CAY C 0 1 N N N 14.952 6.689 -3.398 2.654 2.428 -0.254 CAY D2B 24 D2B HAB HAB H 0 1 N N N 15.202 1.620 -2.826 1.123 -0.727 3.960 HAB D2B 25 D2B HABA HABA H 0 0 N N N 13.487 1.552 -2.297 0.997 -2.146 2.892 HABA D2B 26 D2B HABB HABB H 0 0 N N N 13.919 2.362 -3.842 2.598 -1.540 3.381 HABB D2B 27 D2B HAC HAC H 0 1 N N N 14.650 4.685 -4.242 4.190 3.175 1.058 HAC D2B 28 D2B HACA HACA H 0 0 N N N 15.074 5.939 -5.457 2.843 2.365 1.891 HACA D2B 29 D2B HACB HACB H 0 0 N N N 16.339 5.286 -4.360 4.057 1.401 1.017 HACB D2B 30 D2B HNAD HNAD H 0 0 N N N 19.111 7.815 4.919 -6.556 -0.019 0.482 HNAD D2B 31 D2B HNAA HNAA H 0 0 N N N 17.653 7.495 5.582 -6.215 -1.561 -0.092 HNAA D2B 32 D2B HNAE HNAE H 0 0 N N N 19.171 8.458 0.854 -1.615 2.826 0.476 HNAE D2B 33 D2B HNAB HNAB H 0 0 N N N 18.878 7.199 -0.144 -3.197 3.198 0.901 HNAB D2B 34 D2B HAF HAF H 0 1 N N N 16.896 6.563 -1.361 -0.011 2.494 -0.228 HAF D2B 35 D2B HAG HAG H 0 1 N N N 9.938 4.353 -1.627 3.568 -3.719 -0.353 HAG D2B 36 D2B HAH HAH H 0 1 N N N 10.337 6.801 -1.548 3.673 -2.350 -2.393 HAH D2B 37 D2B HAI HAI H 0 1 N N N 11.818 2.780 -1.901 2.596 -2.802 1.710 HAI D2B 38 D2B HAJ HAJ H 0 1 N N N 12.664 7.658 -1.621 2.809 -0.049 -2.385 HAJ D2B 39 D2B HAK HAK H 0 1 N N N 14.122 4.598 0.457 0.719 -1.207 -1.300 HAK D2B 40 D2B HAL HAL H 0 1 N N N 15.388 8.651 -2.733 4.133 1.452 -1.480 HAL D2B 41 D2B HALA HALA H 0 0 N N N 16.785 7.748 -3.410 2.972 2.452 -2.385 HALA D2B 42 D2B HALB HALB H 0 0 N N N 15.521 8.400 -4.507 4.266 3.227 -1.439 HALB D2B 43 D2B HAY HAY H 0 1 N N N 13.930 6.949 -3.711 2.093 3.362 -0.252 HAY D2B 44 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal D2B C6 N1 DOUB Y N 1 D2B N1 C2 SING Y N 2 D2B N3 C2 DOUB Y N 3 D2B C2 NAD SING N N 4 D2B C4 N3 SING Y N 5 D2B C5 C4 DOUB Y N 6 D2B OAP C4 SING Y N 7 D2B CAS C5 SING Y N 8 D2B C5 C6 SING Y N 9 D2B NAE C6 SING N N 10 D2B CAB OAO SING N N 11 D2B CAB HAB SING N N 12 D2B CAB HABA SING N N 13 D2B CAB HABB SING N N 14 D2B CAC CAY SING N N 15 D2B CAC HAC SING N N 16 D2B CAC HACA SING N N 17 D2B CAC HACB SING N N 18 D2B NAD HNAD SING N N 19 D2B NAD HNAA SING N N 20 D2B NAE HNAE SING N N 21 D2B NAE HNAB SING N N 22 D2B CAQ CAF DOUB N N 23 D2B CAF CAS SING N N 24 D2B CAF HAF SING N N 25 D2B CAI CAG DOUB Y N 26 D2B CAG CAH SING Y N 27 D2B CAG HAG SING N N 28 D2B CAJ CAH DOUB Y N 29 D2B CAH HAH SING N N 30 D2B CAU CAI SING Y N 31 D2B CAI HAI SING N N 32 D2B CAV CAJ SING Y N 33 D2B CAJ HAJ SING N N 34 D2B CAS CAK DOUB Y N 35 D2B CAK OAP SING Y N 36 D2B CAK HAK SING N N 37 D2B CAL CAY SING N Z 38 D2B CAL HAL SING N N 39 D2B CAL HALA SING N N 40 D2B CAL HALB SING N N 41 D2B OAO CAU SING N N 42 D2B CAY CAQ SING N N 43 D2B CAQ CAV SING N N 44 D2B CAU CAV DOUB Y N 45 D2B CAY HAY SING N N 46 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor D2B SMILES ACDLabs 12.01 "n1c(c2c(nc1N)occ2/C=C(\c3ccccc3OC)C(C)C)N" D2B SMILES_CANONICAL CACTVS 3.370 "COc1ccccc1\C(=C/c2coc3nc(N)nc(N)c23)C(C)C" D2B SMILES CACTVS 3.370 "COc1ccccc1C(=Cc2coc3nc(N)nc(N)c23)C(C)C" D2B SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)/C(=C/c1coc2c1c(nc(n2)N)N)/c3ccccc3OC" D2B SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)C(=Cc1coc2c1c(nc(n2)N)N)c3ccccc3OC" D2B InChI InChI 1.03 "InChI=1S/C18H20N4O2/c1-10(2)13(12-6-4-5-7-14(12)23-3)8-11-9-24-17-15(11)16(19)21-18(20)22-17/h4-10H,1-3H3,(H4,19,20,21,22)/b13-8-" D2B InChIKey InChI 1.03 ZBHMLBFDTQKTKI-JYRVWZFOSA-N # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier D2B "SYSTEMATIC NAME" ACDLabs 12.01 "5-[(1Z)-2-(2-methoxyphenyl)-3-methylbut-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine" D2B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "5-[(Z)-2-(2-methoxyphenyl)-3-methyl-but-1-enyl]furo[2,3-d]pyrimidine-2,4-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D2B "Create component" 2010-07-19 RCSB D2B "Modify aromatic_flag" 2011-06-04 RCSB D2B "Modify descriptor" 2011-06-04 RCSB #